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PUBCHEM-ZINC02578809

 MMsINC code: MMs02903836
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)C(C(CC)C(O)=O)CC
InChI:   InChI=1/C8H14O4/c1-3-5(7(9)10)6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.78004  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.649876  Sterimol/B1: 1.969  Sterimol/B2: 3.46774  Sterimol/B3: 4.95301
  Sterimol/B4: 6.15381  Sterimol/L: 9.35636 
 
 Surface and Volume Properties
  Accessible surface: 356.183  Positive charged surface: 235.709  Negative charged surface: 120.474  Volume: 164.625
  Hydrophobic surface: 166.165  Hydrophilic surface: 190.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02903837
PUBCHEM-ZINC02578809